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Showing Compound Isoeugenol formate (FDB016295)

Record Information
Version1.0
Creation date2010-04-08 22:12:21 UTC
Update date2015-07-20 23:28:19 UTC
Primary IDFDB016295
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsoeugenol formate
DescriptionIsoeugenol formate belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Isoeugenol formate is a sweet, clove, and green tasting compound. Based on a literature review very few articles have been published on Isoeugenol formate.
CAS Number7774-96-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Isoeugenol formic acidGenerator
2-Methoxy-4-(1-propen-1-yl)phenyl formateHMDB
2-Methoxy-4-(1-propenyl)phenyl formateHMDB
2-Methoxy-4-propenylphenyl formateHMDB
4-(1-Propen-1-yl)-2-methoxyphenyl formateHMDB
FEMA 2474HMDB
Isoeugenyl formateHMDB
Phenol, 2-methoxy-4-(1-propenyl)-, formateHMDB
Phenol, 2-methoxy-4-propenyl, formateHMDB
2-Methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl formic acidGenerator
Isoeugenol formatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.082 g/LALOGPS
logP3.16ALOGPS
logP2.5ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.52 m³·mol⁻¹ChemAxon
Polarizability20.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H12O3
IUPAC name2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl formate
InChI IdentifierInChI=1S/C11H12O3/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2/h3-8H,1-2H3/b4-3-
InChI KeyQUUXIMKMPYPPDM-ARJAWSKDSA-N
Isomeric SMILESCOC1=C(OC=O)C=CC(\C=C/C)=C1
Average Molecular Weight192.2112
Monoisotopic Molecular Weight192.07864425
Classification
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.74%; H 6.29%; O 24.97%DFC
Melting PointNot Available
Boiling PointBp 282°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSIsoeugenol formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-0900000000-6b15f8fa2dd9126993c4Spectrum
Predicted GC-MSIsoeugenol formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-d2f573c99e30f54c14832016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-2900000000-f9b5b475e48dd47d22aa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l7-9800000000-201bea885a4e3b6d05922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-5faa45acd6ecc52fc2b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-b83e6da40a341f1d8bf62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-74dcc7c758163fee74d22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00m0-0900000000-8c607c1541e02dba67bb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-6ffbd4cc538d0dbb8afe2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-8900000000-40ebda1d4df639fee53f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dm-0900000000-e311db4bf15032428d422021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-0900000000-d6b1a0f1a1627dcbae092021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kv-6900000000-a6357e854afd98fdda9b2021-09-24View Spectrum
NMRNot Available
ChemSpider ID20127079
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID20831812
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37277
CRC / DFC (Dictionary of Food Compounds) IDCNH06-V:KQH24-E
EAFUS ID1890
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1023541
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
orris
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clove
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference